Ligand profile

CHEMBL5828426

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₄₂H₆₅ClN₁₂O₉

pchembl 7.90 ~12.6 nM

Mol. weight 917.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5828426
UniProt (similar protein): P48764
pchembl: 7.900 (~12.6 nM)
Target protein: VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 917.51 Da

LogP (Crippen) 0.17

H-bond donors 6

H-bond acceptors 15

TPSA 254.61 Å²

Rotatable bonds 31

Aromatic rings 3 / 4

Heavy atoms 64

Fraction sp³ C 0.57

Formula C₄₂H₆₅ClN₁₂O₉

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 254.6
−1 ≤ LogP ≤ 5 0.17

Lipinski's Rule of Five Fail 3 violations

MW ≤ 500 Da 917.5
LogP ≤ 5 0.17
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 15

Veber's rules Fail

Rotatable bonds ≤ 10 31
TPSA ≤ 140 Å² 254.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1

InChI

InChI=1S/C42H65ClN12O9/c1-53(30-37(56)46-9-18-59-2)31-38(57)47-10-19-60-23-24-61-20-11-48-42(58)49-12-21-62-25-27-64-28-26-63-22-17-54-13-15-55(16-14-54)34-6-3-32(4-7-34)39-35-29-33(43)5-8-36(35)50-41(51-39)52-40(44)45/h3-8,29H,9-28,30-31H2,1-2H3,(H,46,56)(H,47,57)(H2,48,49,58)(H4,44,45,50,51,52)

InChIKey

HUZXHCWEXAJIAK-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Activity: 762986
Binding sites: PF00999

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL5828426 →
UniProt UniProt P48764 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5828426”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5137.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)